SCF error about cholesky decomposition failed
luju... at gmail.com
luju... at gmail.com
Tue Nov 28 11:52:44 UTC 2017
Dear all experts,
I encoutered a SCF problem when doing MD in CP2K. The error information
is: Cholesky decomposition failed. Matrix ill conditioned? This error
occurs in the SCF process. What is the reason of this problem? And How can
I solve this problem?
Best regards,
Junbo
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